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CID 85150664

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 38d777ad-8962-4256-8c56-e77c8c0cc15f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name
SMILES (Canonical) CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
SMILES (Isomeric) CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
InChI InChI=1S/C53H84O23/c1-22-16-52(75-43(22)66)17-23(2)53(76-52)15-14-50(6)26-8-9-30-48(4,25(26)10-13-51(50,53)7)12-11-31(49(30,5)21-55)72-45-40(65)37(62)35(60)29(71-45)20-68-46-41(33(58)27(56)19-67-46)74-47-42(38(63)34(59)28(18-54)70-47)73-44-39(64)36(61)32(57)24(3)69-44/h22-24,27-42,44-47,54-65H,8-21H2,1-7H3
InChI Key LTNQRRYGKICWLT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.51
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 85150664

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8294 82.94%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8120 81.20%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.6590 65.90%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8745 87.45%
CYP3A4 inhibition - 0.9196 91.96%
CYP2C9 inhibition - 0.9244 92.44%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.9172 91.72%
CYP2C8 inhibition + 0.7380 73.80%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9019 90.19%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7977 79.77%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6602 66.02%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8214 82.14%
Androgen receptor binding + 0.7587 75.87%
Thyroid receptor binding + 0.5708 57.08%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.8198 81.98%
Honey bee toxicity - 0.6324 63.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9416 94.16%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.46% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.44% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.04% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.89% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.78% 96.09%
CHEMBL1871 P10275 Androgen Receptor 89.64% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.47% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.59% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.67% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.63% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.22% 91.24%
CHEMBL1951 P21397 Monoamine oxidase A 86.97% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.04% 91.07%
CHEMBL259 P32245 Melanocortin receptor 4 86.03% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.80% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.72% 92.88%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.26% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.21% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.07% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.73% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.03% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Bellevalia paradoxa
Scilla luciliae

Cross-Links

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PubChem 85150664
LOTUS LTS0017855
wikiData Q105157047